Title:	Digital Cellulose
DNr:	SNIC 2019/3-637
Project Type:	SNIC Medium Compute
Principal Investigator:	Magnus Berggren <magnus.berggren@liu.se>
Affiliation:	Linköpings universitet
Duration:	2019-11-27 – 2020-12-01
Classification:	10403 10406 10304
Homepage:	http://liu.se/loe
Keywords:

Abstract

It would not be an exaggeration to state that the electronic industry together with the paper/cellulose industry provide the cornerstone of economic growth and development in Sweden. These industries are represented by such giants as Ericsson, Svenska Cellulosa, BillerudKorsnäs, Holmen, and others. Currently, the paper and cellulose industries are largely focussed on traditional materials and products such as paperboard, cellulose, timber, hygiene products, etc. However, during recent decades the ever-increasing efforts have been put to merge paper and electronics to manufacture high-tech products such as printed and flexible electronics. Paper- or cellulose based printed electronics is not intended to compete with traditional silicon-based integrated circuits and computer chips. Instead, paper-based electronics can be superior in a number of various applications that do not require high-speed performance, but where the cost, mechanical flexibility and environmental issues constitute the crucial factors. Examples of the applications of paper electronics include flexible displays, bioelectronic sensors, printed solar cells, transistors and logic elements, which can be printed using roll-to-roll manufacturing process, as well as supercapacitors, batteries and fuel cells. An investigation of novel material and devices based on cellulose represent an important direction of research for the Laboratory for Organic electronics (LOE), Linköping University. Recently, LOE became a part of the Wallenberg Wood Science Center (WWSC), which is a research center with a focus on new materials from trees. The center creates knowledge and builds competence that has the potential to form the basis for an innovative future value creation from forest raw material. Besides WWSC, the research on cellulose at LOE is supported by multiple funding agencies such as SSF, KAW, Vetenskapsrådet, Digital Cellulose Center, VINNOVA, Treesearch, Tröedssons foundation, Åforsk and others. The “Theory and Modelling” group at LOE, headed by Prof. Igor Zozoulenko, is involved in development of quantitative and predictive models (Multi-scale, atomistic, drift-diffusion) for cellulose-based materials that can guide experiment and support device and material design. Current projects are as follows: * Morphology of polymer/cellulose composites. * Functionalized cellulose nanocrystals; Water intake and de-hydration in cellulose nanocrystals. * Developing supra-coarse-grained models of cellulose for large-scale molecular dynamic simulations. * Water detoxication using cellulose-based materials * Transparent wood Most of these research projects are performed in collaboration with the experimental group at LOE, as well as with experimental groups at Chalmers and KTH within WWSC. Currently, there are four PIs in the group (Dr. Aleksandar Mehandzhiyski, Dr. Nicolas Rolland, Dr. Mohit Garg, and Jiu Pang), who work full-time on these projects. Three more postdoctoral fellows will join the group in January-April 2020 (Dr. Christian Tantardini, Dr. Tahereh Sedghamiz, and Dr. Patrick Heasman). Most of the projects involve heavy Molecular Dynamics calculations, and they typically require at least 40-50 x 1000 core-h/month. This motivates our request for computational resources, which is 200 x 1000 core-h/month.